[(2E)-3-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}prop-2-en-1-yl]trimethylazanium iodide

• ChemBase ID: 182991
• Molecular Formular: C15H26IN
• Molecular Mass: 347.27811
• Monoisotopic Mass: 347.11099784
• SMILES: C12C(C(C2)CC=C1/C=C/C[N+](C)(C)C)(C)C.[I-]
• Canonical SMILES: C[N+](C/C=C/C1=CCC2CC1C2(C)C)(C)C.[I-]
• InChI: InChI=1S/C15H26N.HI/c1-15(2)13-9-8-12(14(15)11-13)7-6-10-16(3,4)5;/h6-8,13-14H,9-11H2,1-5H3;1H/q+1;/p-1/b7-6+
• InChIKey: GQMFEMYDFLRSLB-UHDJGPCESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}prop-2-en-1-yl]trimethylazanium iodide
• IUPAC Traditional name: [(2E)-3-{6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}prop-2-en-1-yl]trimethylazanium iodide

Database IDs

• PubChem SID: 164238901
• PubChem CID: 14634851

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.4054841
• LogD (pH = 7.4): -1.4054841
• Log P: -1.4054841
• Molar Refractivity: 84.456 cm^3
• Polarizability: 27.937433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds